Molecular dynamics simulation of copper nano-cluster melting on the graphite substrate

Abstract

The melting processes of different-sized copper nano-clusters supported on graphite (0001) plane are investigated by the molecular dynamics method. In this work, the melting point is predicted through the caloric curve. The simulation results show that the melting point of the supported copper nano-cluster is higher than that of the isolated one with the same Cu atoms. In the heating process, the copper nano-particle will adhere to the (0001) face of graphite with its (111) face. Pair analysis results show that the copper atoms close to the graphite can keep with order arrangement even when the temperature is higher than the melt point of the isolated nano-cluster.

Keywords:

• copper nano-cluster
• graphite
• molecular dynamics
• pair analysis

Additional information

Funding

This study was financially supported by the National Natural Science Foundation of China [Nos. 51207031 and 51177022]; China Postdoctoral Science Foundation [grant no. 2013M541368]; the Promotive research fund for excellent young and middle-aged scientists of Shandong Province [No. BS2011NJ002].